MMsINC Database Search


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MMsINC code: MMs02317312

Type: Neutral
Formula: C₁₃H₁₅NO₄S

SMILES:

S(CC(=O)c1ccccc1)CC(NC(=O)C)C(O)=O

InChI:

InChI=1/C13H15NO4S/c1-9(15)14-11(13(17)18)7-19-8-12(16)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,15)(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.306 kcal/mol

Physical Properties
Molecular Weight: 281.332 g/mol	logS: -2.85744	SlogP: 1.1918	Reactive groups: 0

Topological Properties
Globularity: 0.0308622	Sterimol/B1: 2.19936	Sterimol/B2: 2.23909	Sterimol/B3: 3.59086
Sterimol/B4: 7.59418	Sterimol/L: 15.8704

Surface and Volume Properties
Accessible surface: 524.062	Positive charged surface: 294.562	Negative charged surface: 229.5	Volume: 259.75
Hydrophobic surface: 336.265	Hydrophilic surface: 187.797

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02317313
NCID-ZINC01683752